GENERAL INFO

Title: Heptenophos_CONF19_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383156
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H12ClO4P
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Cl1 C11 1.704991
P2 O6 1.476999
P2 O4 1.582139
P2 O3 1.615622
P2 O5 1.582035
O3 C10 1.354855
O4 C14 1.439930
O5 C15 1.438752
C7 C10 1.503035
C7 C9 1.537294
C7 C8 1.571766
C7 H16 1.090148
C8 H17 1.091429
C8 C11 1.507524
C8 C12 1.495523
C9 C13 1.501531
C9 H19 1.092266
C9 H18 1.091741
C10 C11 1.326286
C12 C13 1.329539
C12 H20 1.082135
C13 H21 1.083070
C14 H23 1.085759
C14 H22 1.089298
C14 H24 1.088811
C15 H25 1.089303
C15 H26 1.086016
C15 H27 1.089047

Solvation input

CPCM Dielectric -0.02514561Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1452.77411591 Eh
Nuclear Repulsion 1324.94473442 Eh
Electronic Energy -2777.71885032 Eh
One Electron Energy -4631.59107913 Eh
Two Electron Energy 1853.87222880 Eh
Potential Energy -2901.28435533 Eh
Kinetic Energy 1448.51023943 Eh
Virial Ratio 2.00294363
Dispersion correction -0.011862625 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.65478 2.88860 -0.76618
y 9.34141 -9.45605 -0.11463
z -10.98648 10.19286 -0.79362
μ [Debye] 2.81899

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1452.77411591 Eh
Final Single Point Energy -1452.78597853
CPCM Dielectric -0.02514561 Eh
Nuclear Repulsion 1324.94473442 Eh
Dispersion correction -0.011862625 Eh

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